(3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

C66H94O29 — CID 10820308

About (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

(3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (PubChem CID 10820308) has the molecular formula C66H94O29 and a molecular weight of 1351.45 g/mol. Its IUPAC name is (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• PubChem CID: 10820308
• Molecular Formula: C66H94O29
• Molecular Weight: 1351.45 g/mol
• Exact Mass: 1350.59
• IUPAC Name: (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2CO[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)C6=C(CC[C@H]5[C@@]4(C)O)[C@]4(C(=O)O)CC[C@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@@]4(C)CC6)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C66H94O29/c1-30(2)17-19-45(83-34(6)69)31(3)42-22-26-66(62(77)78)44-18-20-49-63(14,43(44)21-25-64(42,66)15)24-23-50(65(49,16)79)94-61-58(55(88-39(11)74)52(85-36(8)71)47(93-61)28-81-33(5)68)95-59-56(89-40(12)75)53(86-37(9)72)48(29-82-59)92-60-57(90-41(13)76)54(87-38(10)73)51(84-35(7)70)46(91-60)27-80-32(4)67/h17,31,42,45-61,79H,18-29H2,1-16H3,(H,77,78)/t31-,42+,45-,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60-,61-,63+,64+,65+,66-/m0/s1
• InChIKey: TZNRCKZNVCCNOH-NVFVOSIMSA-N
• XLogP: 5.06
• TPSA: 375.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The IUPAC name of (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (CID 10820308) is (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

What is the SMILES notation for (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The canonical SMILES for (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is CC(=O)OC[C@H]1O[C@@H](O[C@H]2CO[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)C6=C(CC[C@H]5[C@@]4(C)O)[C@]4(C(=O)O)CC[C@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@@]4(C)CC6)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The InChIKey is TZNRCKZNVCCNOH-NVFVOSIMSA-N. The full InChI is InChI=1S/C66H94O29/c1-30(2)17-19-45(83-34(6)69)31(3)42-22-26-66(62(77)78)44-18-20-49-63(14,43(44)21-25-64(42,66)15)24-23-50(65(49,16)79)94-61-58(55(88-39(11)74)52(85-36(8)71)47(93-61)28-81-33(5)68)95-59-56(89-40(12)75)53(86-37(9)72)48(29-82-59)92-60-57(90-41(13)76)54(87-38(10)73)51(84-35(7)70)46(91-60)27-80-32(4)67/h17,31,42,45-61,79H,18-29H2,1-16H3,(H,77,78)/t31-,42+,45-,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60-,61-,63+,64+,65+,66-/m0/s1.

What are the key properties of (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

(3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid has a molecular weight of 1351.45 g/mol, XLogP of 5.06, 23 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,10S,13R,14S,17R)-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-4,10,13-trimethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is sourced from PubChem (CID 10820308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).