(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C21H27BrO2 — CID 88636404

IUPAC(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\Br)[C@H]12
InChIInChI=1S/C21H27BrO2/c1-13-11-14-12-15(23)3-4-16(14)17-5-7-20(2)18(19(13)17)6-8-21(20,24)9-10-22/h3-4,9-10,12-13,17-19,23-24H,5-8,11H2,1-2H3/b10-9-/t13-,17-,18+,19-,20+,21-/m1/s1
InChIKeyPDDFXNHFWJTCKV-ZWNHERPMSA-N
MW391.35 g/mol
LogP5.13
Rot. Bonds1

About (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 88636404) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID88636404
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\Br)[C@H]12
InChIInChI=1S/C21H27BrO2/c1-13-11-14-12-15(23)3-4-16(14)17-5-7-20(2)18(19(13)17)6-8-21(20,24)9-10-22/h3-4,9-10,12-13,17-19,23-24H,5-8,11H2,1-2H3/b10-9-/t13-,17-,18+,19-,20+,21-/m1/s1
InChIKeyPDDFXNHFWJTCKV-ZWNHERPMSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
CID 11814231
CID 11814231
7',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',11'-diol
CID 18756062
(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-(2-methylphenyl)ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15485194
(13S,17R)-13-methyl-17-[(E)-2-thiophen-3-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 56950657
(8R,9S,13S,14S,17R)-17-[(E)-2-(6-chloro-3-pyridinyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10873278
(7R,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 10293362
(7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11467286
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54751279

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 88636404) is (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\Br)[C@H]12.
What is the InChIKey of (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PDDFXNHFWJTCKV-ZWNHERPMSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-13-11-14-12-15(23)3-4-16(14)17-5-7-20(2)18(19(13)17)6-8-21(20,24)9-10-22/h3-4,9-10,12-13,17-19,23-24H,5-8,11H2,1-2H3/b10-9-/t13-,17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 391.35 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17R)-17-[(Z)-2-bromoethenyl]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 88636404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).