(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol

C40H56O3 — CID 11635634

IUPAC(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]2O
InChIInChI=1S/C40H56O3/c1-23(2)26-20-28-30(21-31(26)41)40(10)18-12-16-38(7,8)36(40)35(34(28)42)43-32-22-29-25(19-27(32)24(3)4)13-14-33-37(5,6)15-11-17-39(29,33)9/h13-14,19-24,33-36,41-42H,11-12,15-18H2,1-10H3/t33-,34-,35-,36-,39+,40+/m0/s1
InChIKeyBVXJJUVTDVHJFN-WYQIBVNASA-N
MW584.89 g/mol
LogP10.33
Rot. Bonds4

About (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol

(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol (PubChem CID 11635634) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol.

Molecular Properties

Compound Name(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
PubChem CID11635634
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]2O
InChIInChI=1S/C40H56O3/c1-23(2)26-20-28-30(21-31(26)41)40(10)18-12-16-38(7,8)36(40)35(34(28)42)43-32-22-29-25(19-27(32)24(3)4)13-14-33-37(5,6)15-11-17-39(29,33)9/h13-14,19-24,33-36,41-42H,11-12,15-18H2,1-10H3/t33-,34-,35-,36-,39+,40+/m0/s1
InChIKeyBVXJJUVTDVHJFN-WYQIBVNASA-N
XLogP10.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The IUPAC name of (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol (CID 11635634) is (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol.
What is the SMILES notation for (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The canonical SMILES for (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol is CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]2O.
What is the InChIKey of (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The InChIKey is BVXJJUVTDVHJFN-WYQIBVNASA-N. The full InChI is InChI=1S/C40H56O3/c1-23(2)26-20-28-30(21-31(26)41)40(10)18-12-16-38(7,8)36(40)35(34(28)42)43-32-22-29-25(19-27(32)24(3)4)13-14-33-37(5,6)15-11-17-39(29,33)9/h13-14,19-24,33-36,41-42H,11-12,15-18H2,1-10H3/t33-,34-,35-,36-,39+,40+/m0/s1.
What are the key properties of (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol has a molecular weight of 584.89 g/mol, XLogP of 10.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol is sourced from PubChem (CID 11635634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).