(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C20H28O5 — CID 15480774

IUPAC(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(CO)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C20H28O5/c1-10(9-21)13-16(23)14-11(22)8-12-19(2,3)6-5-7-20(12,4)15(14)18(25)17(13)24/h10-12,21-23H,5-9H2,1-4H3/t10?,11-,12+,20+/m1/s1
InChIKeyCCJCYDFCTMDYFU-NBHQDKSLSA-N
MW348.44 g/mol
LogP2.47
Rot. Bonds2

About (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 15480774) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID15480774
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCC(CO)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C20H28O5/c1-10(9-21)13-16(23)14-11(22)8-12-19(2,3)6-5-7-20(12,4)15(14)18(25)17(13)24/h10-12,21-23H,5-9H2,1-4H3/t10?,11-,12+,20+/m1/s1
InChIKeyCCJCYDFCTMDYFU-NBHQDKSLSA-N
XLogP2.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 15480774) is (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CC(CO)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O.
What is the InChIKey of (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is CCJCYDFCTMDYFU-NBHQDKSLSA-N. The full InChI is InChI=1S/C20H28O5/c1-10(9-21)13-16(23)14-11(22)8-12-19(2,3)6-5-7-20(12,4)15(14)18(25)17(13)24/h10-12,21-23H,5-9H2,1-4H3/t10?,11-,12+,20+/m1/s1.
What are the key properties of (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
(4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 348.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10R)-1,10-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 15480774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).