(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate

C27H40O4 — CID 4585627

IUPAC(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(OC(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3
InChIKeyNZDFRHCQINXFLI-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.80
Rot. Bonds4

About (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate

(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 4585627) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
PubChem CID4585627
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(OC(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3
InChIKeyNZDFRHCQINXFLI-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate with MolForge

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Related Compounds

[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295673
(17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl) acetate
CID 624302
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295672
[(3S,8R,9S,10R,13S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 42629835
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 3080592
[(3R,8S,9R,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11872706
[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 124920582
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate (CID 4585627) is (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(OC(C)C)CCC4(C)C3CCC21C.
What is the InChIKey of (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is NZDFRHCQINXFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(2)30-20-8-11-25(6)22-9-12-26(7)23(21(22)14-17(3)24(25)15-20)10-13-27(26,18(4)28)31-19(5)29/h14-16,20-23H,8-13H2,1-7H3.
What are the key properties of (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 428.61 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 4585627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).