(3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one

C64H102O33 — CID 162830040

About (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one

(3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one (PubChem CID 162830040) has the molecular formula C64H102O33 and a molecular weight of 1399.49 g/mol. Its IUPAC name is (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one.

Molecular Properties

• Compound Name: (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one
• PubChem CID: 162830040
• Molecular Formula: C64H102O33
• Molecular Weight: 1399.49 g/mol
• Exact Mass: 1398.63
• IUPAC Name: (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one
• SMILES: CCC(=O)[C@@H]1C[C@@H](C)[C@@]2(C[C@@]3(C)CCC4=C(CC[C@H]5[C@@](C)(CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)C2=O)O1
• InChI: InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)21-60(4)13-11-25-26(63(60,7)59(64)84)9-10-34-61(25,5)14-12-35(62(34,6)22-68)92-54-47(82)44(79)40(75)33(91-54)20-86-56-50(37(72)28(70)19-85-56)95-58-52(96-53-46(81)42(77)36(71)24(3)87-53)49(41(76)32(18-67)90-58)93-57-51(45(80)39(74)31(17-66)89-57)94-55-48(83)43(78)38(73)30(16-65)88-55/h23-24,28-58,65-68,70-83H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,60-,61-,62-,63-,64-/m1/s1
• InChIKey: SKBWWKTVARZCPJ-KWIBNAEBSA-N
• XLogP: -6.61
• TPSA: 518.27 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.49
LogP ≤ 5	-6.61
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one?

The IUPAC name of (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one (CID 162830040) is (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one.

What is the SMILES notation for (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one?

The canonical SMILES for (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one is CCC(=O)[C@@H]1C[C@@H](C)[C@@]2(C[C@@]3(C)CCC4=C(CC[C@H]5[C@@](C)(CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)C2=O)O1.

What is the InChIKey of (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one?

The InChIKey is SKBWWKTVARZCPJ-KWIBNAEBSA-N. The full InChI is InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)21-60(4)13-11-25-26(63(60,7)59(64)84)9-10-34-61(25,5)14-12-35(62(34,6)22-68)92-54-47(82)44(79)40(75)33(91-54)20-86-56-50(37(72)28(70)19-85-56)95-58-52(96-53-46(81)42(77)36(71)24(3)87-53)49(41(76)32(18-67)90-58)93-57-51(45(80)39(74)31(17-66)89-57)94-55-48(83)43(78)38(73)30(16-65)88-55/h23-24,28-58,65-68,70-83H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,60-,61-,62-,63-,64-/m1/s1.

What are the key properties of (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one?

(3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one has a molecular weight of 1399.49 g/mol, XLogP of -6.61, 19 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4S,5R,5'S,10S,13R,14R,16R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-16,2'-oxolane]-15-one is sourced from PubChem (CID 162830040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).