[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C27H32O7 — CID 22809889

IUPAC[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H32O7/c1-5-23(31)33-14-22(30)27(34-24(32)6-2)15(3)11-20-19-9-7-16-12-17(28)8-10-18(16)25(19)21(29)13-26(20,27)4/h7-10,12,15,20-21,28-29H,5-6,11,13-14H2,1-4H3/t15-,20+,21+,26+,27-/m1/s1
InChIKeyDUVOLTZJSMNNAR-SOKSLSAXSA-N
MW468.55 g/mol
LogP4.33
Rot. Bonds6

About [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 22809889) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID22809889
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H32O7/c1-5-23(31)33-14-22(30)27(34-24(32)6-2)15(3)11-20-19-9-7-16-12-17(28)8-10-18(16)25(19)21(29)13-26(20,27)4/h7-10,12,15,20-21,28-29H,5-6,11,13-14H2,1-4H3/t15-,20+,21+,26+,27-/m1/s1
InChIKeyDUVOLTZJSMNNAR-SOKSLSAXSA-N
XLogP4.33
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

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16Alpha-Hydroxyestrone
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Estradiol Undecylate
CID 19135
16-Ketoestradiol
CID 66417
16Beta-Hydroxyestrone
CID 22833517
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one
CID 53320797
ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate
CID 46237838
16-Hydroxyestrone
CID 114852
Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6alpha)-, mixt. with (17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl cyclopentanepropanoate
CID 62995
Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-benzenepropanoate
CID 68577

Frequently Asked Questions

What is the IUPAC name of [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 22809889) is [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is DUVOLTZJSMNNAR-SOKSLSAXSA-N. The full InChI is InChI=1S/C27H32O7/c1-5-23(31)33-14-22(30)27(34-24(32)6-2)15(3)11-20-19-9-7-16-12-17(28)8-10-18(16)25(19)21(29)13-26(20,27)4/h7-10,12,15,20-21,28-29H,5-6,11,13-14H2,1-4H3/t15-,20+,21+,26+,27-/m1/s1.
What are the key properties of [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 468.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(11S,13S,14S,16R,17S)-3,11-dihydroxy-13,16-dimethyl-17-propanoyloxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 22809889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).