(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol

C28H42O2 — CID 22833141

IUPAC(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol
SMILESCc1c2c(cc3c1C(O)C[C@@]1(C)C3CCC1[C@H](C)/C=C/C(C)C(C)C)CC[C@H](O)C2
InChIInChI=1S/C28H42O2/c1-16(2)17(3)7-8-18(4)24-11-12-25-23-13-20-9-10-21(29)14-22(20)19(5)27(23)26(30)15-28(24,25)6/h7-8,13,16-18,21,24-26,29-30H,9-12,14-15H2,1-6H3/b8-7+/t17?,18-,21+,24?,25?,26?,28-/m1/s1
InChIKeyPWOLTSTXQZMPQX-ISYXVISLSA-N
MW410.64 g/mol
LogP6.27
Rot. Bonds4

About (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol

(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol (PubChem CID 22833141) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol.

Molecular Properties

Compound Name(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol
PubChem CID22833141
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol
SMILESCc1c2c(cc3c1C(O)C[C@@]1(C)C3CCC1[C@H](C)/C=C/C(C)C(C)C)CC[C@H](O)C2
InChIInChI=1S/C28H42O2/c1-16(2)17(3)7-8-18(4)24-11-12-25-23-13-20-9-10-21(29)14-22(20)19(5)27(23)26(30)15-28(24,25)6/h7-8,13,16-18,21,24-26,29-30H,9-12,14-15H2,1-6H3/b8-7+/t17?,18-,21+,24?,25?,26?,28-/m1/s1
InChIKeyPWOLTSTXQZMPQX-ISYXVISLSA-N
XLogP6.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol with MolForge

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Related Compounds

(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol
CID 11303940
(1R)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 20838734
(3S,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91743901
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811

Frequently Asked Questions

What is the IUPAC name of (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol?
The IUPAC name of (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol (CID 22833141) is (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol.
What is the SMILES notation for (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol?
The canonical SMILES for (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol is Cc1c2c(cc3c1C(O)C[C@@]1(C)C3CCC1[C@H](C)/C=C/C(C)C(C)C)CC[C@H](O)C2.
What is the InChIKey of (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol?
The InChIKey is PWOLTSTXQZMPQX-ISYXVISLSA-N. The full InChI is InChI=1S/C28H42O2/c1-16(2)17(3)7-8-18(4)24-11-12-25-23-13-20-9-10-21(29)14-22(20)19(5)27(23)26(30)15-28(24,25)6/h7-8,13,16-18,21,24-26,29-30H,9-12,14-15H2,1-6H3/b8-7+/t17?,18-,21+,24?,25?,26?,28-/m1/s1.
What are the key properties of (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol?
(3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol has a molecular weight of 410.64 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S)-3-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene-5,8-diol is sourced from PubChem (CID 22833141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).