(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol

C21H34O — CID 101476358

IUPAC(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
SMILESC=CC1=C(C)[C@H](O)C[C@H]2[C@@]1(C)CCC1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O/c1-7-15-14(2)16(22)13-18-20(15,5)12-9-17-19(3,4)10-8-11-21(17,18)6/h7,16-18,22H,1,8-13H2,2-6H3/t16-,17?,18+,20+,21+/m1/s1
InChIKeyJGZOWNZJZLRTRG-DVOCNEQMSA-N
MW302.50 g/mol
LogP5.50
Rot. Bonds1

About (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol

(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol (PubChem CID 101476358) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol.

Molecular Properties

Compound Name(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
PubChem CID101476358
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
SMILESC=CC1=C(C)[C@H](O)C[C@H]2[C@@]1(C)CCC1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O/c1-7-15-14(2)16(22)13-18-20(15,5)12-9-17-19(3,4)10-8-11-21(17,18)6/h7,16-18,22H,1,8-13H2,2-6H3/t16-,17?,18+,20+,21+/m1/s1
InChIKeyJGZOWNZJZLRTRG-DVOCNEQMSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol with MolForge

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Related Compounds

methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560
(5aR,8R,9aS,9bR)-6-ethenyl-5a,7,9b-trimethyl-1,4,5,8,9,9a-hexahydrobenzo[e][2,1]benzoxazol-8-ol
CID 139193831
(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 91747194
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(2R,3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-2-ol
CID 14240412
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
CID 102471984
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol?
The IUPAC name of (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol (CID 101476358) is (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol.
What is the SMILES notation for (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol?
The canonical SMILES for (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol is C=CC1=C(C)[C@H](O)C[C@H]2[C@@]1(C)CCC1C(C)(C)CCC[C@@]12C.
What is the InChIKey of (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol?
The InChIKey is JGZOWNZJZLRTRG-DVOCNEQMSA-N. The full InChI is InChI=1S/C21H34O/c1-7-15-14(2)16(22)13-18-20(15,5)12-9-17-19(3,4)10-8-11-21(17,18)6/h7,16-18,22H,1,8-13H2,2-6H3/t16-,17?,18+,20+,21+/m1/s1.
What are the key properties of (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol?
(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol has a molecular weight of 302.50 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol is sourced from PubChem (CID 101476358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).