[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C27H38O7 — CID 99568901

IUPAC[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H38O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h6,20-23H,7-15H2,1-5H3/t20-,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyRHVLWSXKCVDNIJ-CITFJYJESA-N
MW474.59 g/mol
LogP4.32
Rot. Bonds5

About [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 99568901) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID99568901
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H38O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h6,20-23H,7-15H2,1-5H3/t20-,21-,22+,23+,25+,26+,27+/m1/s1
InChIKeyRHVLWSXKCVDNIJ-CITFJYJESA-N
XLogP4.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568860
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[(3S,8S,9R,10R,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl] acetate
CID 129448252
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
[(2E)-2-[(3R,8S,9R,10R,13S,14R)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoethyl] acetate
CID 125030198
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 99568901) is [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is RHVLWSXKCVDNIJ-CITFJYJESA-N. The full InChI is InChI=1S/C27H38O7/c1-16(28)32-15-24(31)27(34-18(3)30)13-10-23-21-7-6-19-14-20(33-17(2)29)8-11-25(19,4)22(21)9-12-26(23,27)5/h6,20-23H,7-15H2,1-5H3/t20-,21-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 474.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 99568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).