(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol

C20H32O2 — CID 13072948

IUPAC(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
SMILESC#CCC[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CCC1(C)O
InChIInChI=1S/C20H32O2/c1-4-5-6-18-16-8-7-14-13-15(21)9-11-19(14,2)17(16)10-12-20(18,3)22/h1,14-18,21-22H,5-13H2,2-3H3/t14-,15-,16+,17-,18-,19-,20?/m0/s1
InChIKeyHENOOEVZNMJWBX-GXSANFBDSA-N
MW304.47 g/mol
LogP3.75
Rot. Bonds2

About (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol

(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol (PubChem CID 13072948) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
PubChem CID13072948
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
SMILESC#CCC[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CCC1(C)O
InChIInChI=1S/C20H32O2/c1-4-5-6-18-16-8-7-14-13-15(21)9-11-19(14,2)17(16)10-12-20(18,3)22/h1,14-18,21-22H,5-13H2,2-3H3/t14-,15-,16+,17-,18-,19-,20?/m0/s1
InChIKeyHENOOEVZNMJWBX-GXSANFBDSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
The IUPAC name of (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol (CID 13072948) is (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol.
What is the SMILES notation for (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
The canonical SMILES for (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol is C#CCC[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CCC1(C)O.
What is the InChIKey of (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
The InChIKey is HENOOEVZNMJWBX-GXSANFBDSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-5-6-18-16-8-7-14-13-15(21)9-11-19(14,2)17(16)10-12-20(18,3)22/h1,14-18,21-22H,5-13H2,2-3H3/t14-,15-,16+,17-,18-,19-,20?/m0/s1.
What are the key properties of (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
(2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol has a molecular weight of 304.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bS,8S,8aR,10aS)-8-but-3-ynyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol is sourced from PubChem (CID 13072948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).