1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C27H44O8 — CID 70689206

IUPAC1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1CCC2(O)C3CCC4C[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O8/c1-14(28)17-8-11-27(33)19-5-4-15-12-16(6-9-25(15,2)18(19)7-10-26(17,27)3)34-13-20-21(29)22(30)23(31)24(32)35-20/h15-24,29-33H,4-13H2,1-3H3/t15?,16-,17?,18?,19?,20+,21-,22+,23+,24+,25?,26?,27?/m0/s1
InChIKeyGLGPOUSKXSNBBO-RWXPJQCOSA-N
MW496.64 g/mol
LogP1.53
Rot. Bonds4

About 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 70689206) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID70689206
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Name1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1CCC2(O)C3CCC4C[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H44O8/c1-14(28)17-8-11-27(33)19-5-4-15-12-16(6-9-25(15,2)18(19)7-10-26(17,27)3)34-13-20-21(29)22(30)23(31)24(32)35-20/h15-24,29-33H,4-13H2,1-3H3/t15?,16-,17?,18?,19?,20+,21-,22+,23+,24+,25?,26?,27?/m0/s1
InChIKeyGLGPOUSKXSNBBO-RWXPJQCOSA-N
XLogP1.53
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 70689206) is 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CCC2(O)C3CCC4C[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C.
What is the InChIKey of 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is GLGPOUSKXSNBBO-RWXPJQCOSA-N. The full InChI is InChI=1S/C27H44O8/c1-14(28)17-8-11-27(33)19-5-4-15-12-16(6-9-25(15,2)18(19)7-10-26(17,27)3)34-13-20-21(29)22(30)23(31)24(32)35-20/h15-24,29-33H,4-13H2,1-3H3/t15?,16-,17?,18?,19?,20+,21-,22+,23+,24+,25?,26?,27?/m0/s1.
What are the key properties of 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 496.64 g/mol, XLogP of 1.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 70689206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).