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

C21H34O2 — CID 13072950

IUPAC(2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
SMILESCC#CCC[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CCC1(C)O
InChIInChI=1S/C21H34O2/c1-4-5-6-7-19-17-9-8-15-14-16(22)10-12-20(15,2)18(17)11-13-21(19,3)23/h15-19,22-23H,6-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21?/m0/s1
InChIKeyOOHGLOSYHKESCI-TWZNBOBPSA-N
MW318.50 g/mol
LogP4.14
Rot. Bonds2

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

(2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol (PubChem CID 13072950) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-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)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
PubChem CID13072950
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol
SMILESCC#CCC[C@H]1[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]2CCC1(C)O
InChIInChI=1S/C21H34O2/c1-4-5-6-7-19-17-9-8-15-14-16(22)10-12-20(15,2)18(17)11-13-21(19,3)23/h15-19,22-23H,6-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21?/m0/s1
InChIKeyOOHGLOSYHKESCI-TWZNBOBPSA-N
XLogP4.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.14
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)-4a,7-dimethyl-8-pent-3-ynyl-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)-4a,7-dimethyl-8-pent-3-ynyl-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)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol (CID 13072950) is (2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-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)-4a,7-dimethyl-8-pent-3-ynyl-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)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol is CC#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)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
The InChIKey is OOHGLOSYHKESCI-TWZNBOBPSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-5-6-7-19-17-9-8-15-14-16(22)10-12-20(15,2)18(17)11-13-21(19,3)23/h15-19,22-23H,6-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21?/m0/s1.
What are the key properties of (2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol?
(2S,4aS,4bS,8S,8aR,10aS)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol has a molecular weight of 318.50 g/mol, XLogP of 4.14, 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)-4a,7-dimethyl-8-pent-3-ynyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-2,7-diol is sourced from PubChem (CID 13072950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).