(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol

C31H51ClO2 — CID 58458486

IUPAC(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
SMILESCC1(C)CC[C@]2(/C=C/Cl)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H51ClO2/c1-26(2)12-14-31(16-17-32)15-13-30(7)25(20(31)19-26)21(33)18-23-28(5)10-9-24(34)27(3,4)22(28)8-11-29(23,30)6/h16-17,20-25,33-34H,8-15,18-19H2,1-7H3/b17-16+/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1
InChIKeyDLMQWRQZPJABNM-NCKWSZOBSA-N
MW491.20 g/mol
LogP7.95
Rot. Bonds1

About (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol

(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (PubChem CID 58458486) has the molecular formula C31H51ClO2 and a molecular weight of 491.20 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.

Molecular Properties

Compound Name(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
PubChem CID58458486
Molecular FormulaC31H51ClO2
Molecular Weight491.20 g/mol
Exact Mass490.36
IUPAC Name(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
SMILESCC1(C)CC[C@]2(/C=C/Cl)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H51ClO2/c1-26(2)12-14-31(16-17-32)15-13-30(7)25(20(31)19-26)21(33)18-23-28(5)10-9-24(34)27(3,4)22(28)8-11-29(23,30)6/h16-17,20-25,33-34H,8-15,18-19H2,1-7H3/b17-16+/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1
InChIKeyDLMQWRQZPJABNM-NCKWSZOBSA-N
XLogP7.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol with MolForge

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Related Compounds

(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858
(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 143038334
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 102103969
(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 162917473
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 91210637
(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975833
(3S,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 144675390
(3R,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975828

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?
The IUPAC name of (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (CID 58458486) is (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.
What is the SMILES notation for (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?
The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is CC1(C)CC[C@]2(/C=C/Cl)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?
The InChIKey is DLMQWRQZPJABNM-NCKWSZOBSA-N. The full InChI is InChI=1S/C31H51ClO2/c1-26(2)12-14-31(16-17-32)15-13-30(7)25(20(31)19-26)21(33)18-23-28(5)10-9-24(34)27(3,4)22(28)8-11-29(23,30)6/h16-17,20-25,33-34H,8-15,18-19H2,1-7H3/b17-16+/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1.
What are the key properties of (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol has a molecular weight of 491.20 g/mol, XLogP of 7.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-[(E)-2-chloroethenyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is sourced from PubChem (CID 58458486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).