(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C21H28O2 — CID 101123775

IUPAC(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19-20,22H,4,6,8-11H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyZDWIUGIYTQBIPT-PCCBWWKXSA-N
MW312.45 g/mol
LogP4.60
Rot. Bonds2

About (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 101123775) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID101123775
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19-20,22H,4,6,8-11H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyZDWIUGIYTQBIPT-PCCBWWKXSA-N
XLogP4.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54537119
(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142815627
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
(13R,14R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912600
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702
13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 142815625
7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-ol
CID 115010787
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398

Frequently Asked Questions

What is the IUPAC name of (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 101123775) is (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CCC1=C2CC[C@]2(C(C)C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ZDWIUGIYTQBIPT-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)21-11-10-17-16-7-5-15(23-3)12-14(16)4-6-18(17)19(21)8-9-20(21)22/h5,7,12-13,19-20,22H,4,6,8-11H2,1-3H3/t19-,20-,21+/m0/s1.
What are the key properties of (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 312.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 101123775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).