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

C62H98O31 — CID 163000946

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

(3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one (PubChem CID 163000946) has the molecular formula C62H98O31 and a molecular weight of 1339.43 g/mol. Its IUPAC name is (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one.

Molecular Properties

• Compound Name: (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
• PubChem CID: 163000946
• Molecular Formula: C62H98O31
• Molecular Weight: 1339.43 g/mol
• Exact Mass: 1338.61
• IUPAC Name: (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
• SMILES: CCC(=O)[C@H]1C[C@@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]32C)[C@@]2(C)CC[C@H](O[C@H]3O[C@@H](CO[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@](C)(CO)[C@@H]2CC4)O1
• InChI: InChI=1S/C62H98O31/c1-8-27(65)31-15-23(2)62(93-31)16-35(69)61(7)26-9-10-34-58(4,25(26)11-14-60(61,62)6)13-12-36(59(34,5)22-64)88-54-47(80)44(77)41(74)33(87-54)21-84-55-49(39(72)29(67)19-82-55)91-57-51(92-53-46(79)43(76)37(70)24(3)85-53)48(42(75)32(17-63)86-57)89-56-50(40(73)30(68)20-83-56)90-52-45(78)38(71)28(66)18-81-52/h23-24,28-34,36-57,63-64,66-68,70-80H,8-22H2,1-7H3/t23-,24-,28+,29+,30-,31-,32-,33+,34-,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58-,59+,60-,61+,62+/m1/s1
• InChIKey: UHKZBJRPJJUPOP-YBSDJWLMSA-N
• XLogP: -5.34
• TPSA: 477.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.43
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one (CID 163000946) is (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one.

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

The canonical SMILES for (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one is CCC(=O)[C@H]1C[C@@H](C)[C@]2(CC(=O)[C@]3(C)C4=C(CC[C@]32C)[C@@]2(C)CC[C@H](O[C@H]3O[C@@H](CO[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@](C)(CO)[C@@H]2CC4)O1.

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

The InChIKey is UHKZBJRPJJUPOP-YBSDJWLMSA-N. The full InChI is InChI=1S/C62H98O31/c1-8-27(65)31-15-23(2)62(93-31)16-35(69)61(7)26-9-10-34-58(4,25(26)11-14-60(61,62)6)13-12-36(59(34,5)22-64)88-54-47(80)44(77)41(74)33(87-54)21-84-55-49(39(72)29(67)19-82-55)91-57-51(92-53-46(79)43(76)37(70)24(3)85-53)48(42(75)32(17-63)86-57)89-56-50(40(73)30(68)20-83-56)90-52-45(78)38(71)28(66)18-81-52/h23-24,28-34,36-57,63-64,66-68,70-80H,8-22H2,1-7H3/t23-,24-,28+,29+,30-,31-,32-,33+,34-,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58-,59+,60-,61+,62+/m1/s1.

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

(3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one has a molecular weight of 1339.43 g/mol, XLogP of -5.34, 17 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4R,5R,5'R,10S,13R,14R,17S)-3-[(2S,3S,4R,5S,6S)-6-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-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[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one is sourced from PubChem (CID 163000946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).