[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C28H44O6 — CID 58225191

IUPAC[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H](C3(C)OCCO3)[C@@]12C
InChIInChI=1S/C28H44O6/c1-16-9-10-26(4)19(13-16)14-22(33-17(2)29)25-20-7-8-23(28(6)31-11-12-32-28)27(20,5)24(15-21(25)26)34-18(3)30/h16,19-25H,7-15H2,1-6H3/t16-,19+,20+,21+,22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyCTQWWWYFFGIQMN-STWNBOJKSA-N
MW476.65 g/mol
LogP5.13
Rot. Bonds3

About [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 58225191) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID58225191
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H](C3(C)OCCO3)[C@@]12C
InChIInChI=1S/C28H44O6/c1-16-9-10-26(4)19(13-16)14-22(33-17(2)29)25-20-7-8-23(28(6)31-11-12-32-28)27(20,5)24(15-21(25)26)34-18(3)30/h16,19-25H,7-15H2,1-6H3/t16-,19+,20+,21+,22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyCTQWWWYFFGIQMN-STWNBOJKSA-N
XLogP5.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 131966266
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 95371723
methyl (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 101282072
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101183557
[7,12-diacetyloxy-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6297789
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] acetate
CID 101008790
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
(3-methyloxetan-3-yl)methyl (4R)-4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138967138

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 58225191) is [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H](C3(C)OCCO3)[C@@]12C.
What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is CTQWWWYFFGIQMN-STWNBOJKSA-N. The full InChI is InChI=1S/C28H44O6/c1-16-9-10-26(4)19(13-16)14-22(33-17(2)29)25-20-7-8-23(28(6)31-11-12-32-28)27(20,5)24(15-21(25)26)34-18(3)30/h16,19-25H,7-15H2,1-6H3/t16-,19+,20+,21+,22-,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 476.65 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-3,10,13-trimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 58225191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).