[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate

C29H45NO6 — CID 70388108

IUPAC[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H](C)C[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@@H](C)[C@@]43C)[C@H]12
InChIInChI=1S/C29H45NO6/c1-16-11-22(33)14-21-7-8-23-24(29(16,21)6)9-10-28(5)25(36-19(4)32)13-20(27(23)28)12-17(2)30-26(34)15-35-18(3)31/h16-17,20-21,23-25,27H,7-15H2,1-6H3,(H,30,34)/t16-,17-,20+,21+,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeySQGVVTDLHPXCCF-JVVOKCCLSA-N
MW503.68 g/mol
LogP4.46
Rot. Bonds6

About [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate

[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate (PubChem CID 70388108) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate
PubChem CID70388108
Molecular FormulaC29H45NO6
Molecular Weight503.68 g/mol
Exact Mass503.32
IUPAC Name[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H](C)C[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@@H](C)[C@@]43C)[C@H]12
InChIInChI=1S/C29H45NO6/c1-16-11-22(33)14-21-7-8-23-24(29(16,21)6)9-10-28(5)25(36-19(4)32)13-20(27(23)28)12-17(2)30-26(34)15-35-18(3)31/h16-17,20-21,23-25,27H,7-15H2,1-6H3,(H,30,34)/t16-,17-,20+,21+,23-,24+,25+,27+,28-,29+/m1/s1
InChIKeySQGVVTDLHPXCCF-JVVOKCCLSA-N
XLogP4.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate with MolForge

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Related Compounds

[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70386573
[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88624356
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
[(1S,5S,8R,9S,10S,13S,14S,17S)-1-azido-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 56654289
(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13132673
(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70360273
2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
CID 13132675
(8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57126789
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355322

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate (CID 70388108) is [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N[C@H](C)C[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CC(=O)C[C@@H](C)[C@@]43C)[C@H]12.
What is the InChIKey of [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate?
The InChIKey is SQGVVTDLHPXCCF-JVVOKCCLSA-N. The full InChI is InChI=1S/C29H45NO6/c1-16-11-22(33)14-21-7-8-23-24(29(16,21)6)9-10-28(5)25(36-19(4)32)13-20(27(23)28)12-17(2)30-26(34)15-35-18(3)31/h16-17,20-21,23-25,27H,7-15H2,1-6H3,(H,30,34)/t16-,17-,20+,21+,23-,24+,25+,27+,28-,29+/m1/s1.
What are the key properties of [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate?
[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate has a molecular weight of 503.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 70388108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).