(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C17H26O3 — CID 121005456

IUPAC(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C(O)C[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14?,15-,16+,17+/m0/s1
InChIKeyZAYXCFZRTAJXMC-UCHQMPSGSA-N
MW278.39 g/mol
LogP2.46
Rot. Bonds1

About (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 121005456) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID121005456
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C(O)C[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14?,15-,16+,17+/m0/s1
InChIKeyZAYXCFZRTAJXMC-UCHQMPSGSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114690
8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114689
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 98521291
[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 25201577
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
(4R,4aS,6R,6aR,7S,10aR,11aR,11bS)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870874
(4R,4aS,6R,6aR,7S,10aR,11aR,11bR)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870872
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
4-[3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 162945259
8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-9-one
CID 163113611

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 121005456) is (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is C[C@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C(O)C[C@@H]12.
What is the InChIKey of (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is ZAYXCFZRTAJXMC-UCHQMPSGSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14?,15-,16+,17+/m0/s1.
What are the key properties of (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 278.39 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 121005456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).