ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one

C19H32O2 — CID 144685601

IUPACethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
SMILESCC.O=C1CC2CCC3C4CC[C@H](O)CC4CCC3[C@H]2C1
InChIInChI=1S/C17H26O2.C2H6/c18-12-3-6-14-10(7-12)1-5-16-15(14)4-2-11-8-13(19)9-17(11)16;1-2/h10-12,14-18H,1-9H2;1-2H3/t10?,11?,12-,14?,15?,16?,17-;/m0./s1
InChIKeyMYNAMHNBSKLLFQ-VEWOLXNRSA-N
MW292.46 g/mol
LogP4.21
Rot. Bonds

About ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one

ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 144685601) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Nameethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
PubChem CID144685601
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
SMILESCC.O=C1CC2CCC3C4CC[C@H](O)CC4CCC3[C@H]2C1
InChIInChI=1S/C17H26O2.C2H6/c18-12-3-6-14-10(7-12)1-5-16-15(14)4-2-11-8-13(19)9-17(11)16;1-2/h10-12,14-18H,1-9H2;1-2H3/t10?,11?,12-,14?,15?,16?,17-;/m0./s1
InChIKeyMYNAMHNBSKLLFQ-VEWOLXNRSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257
(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
CID 159431469
(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
CID 90396148
bicyclo[3.2.0]heptan-3-one
CID 12550422
(3R,5R,8R,9R,10S,13S,14S,16R,17R)-17-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 68995953

Frequently Asked Questions

What is the IUPAC name of ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one (CID 144685601) is ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one is CC.O=C1CC2CCC3C4CC[C@H](O)CC4CCC3[C@H]2C1.
What is the InChIKey of ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is MYNAMHNBSKLLFQ-VEWOLXNRSA-N. The full InChI is InChI=1S/C17H26O2.C2H6/c18-12-3-6-14-10(7-12)1-5-16-15(14)4-2-11-8-13(19)9-17(11)16;1-2/h10-12,14-18H,1-9H2;1-2H3/t10?,11?,12-,14?,15?,16?,17-;/m0./s1.
What are the key properties of ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one?
ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 292.46 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 144685601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).