(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

C41H58O3 — CID 11563385

IUPAC(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESCOc1cc2c(cc1C(C)C)[C@H](O)[C@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
InChIKeyZQIWLIFQYJYGHM-OKDLLEDBSA-N
MW598.91 g/mol
LogP10.63
Rot. Bonds5

About (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (PubChem CID 11563385) has the molecular formula C41H58O3 and a molecular weight of 598.91 g/mol. Its IUPAC name is (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.

Molecular Properties

Compound Name(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
PubChem CID11563385
Molecular FormulaC41H58O3
Molecular Weight598.91 g/mol
Exact Mass598.44
IUPAC Name(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESCOc1cc2c(cc1C(C)C)[C@H](O)[C@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
InChIKeyZQIWLIFQYJYGHM-OKDLLEDBSA-N
XLogP10.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The IUPAC name of (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (CID 11563385) is (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.
What is the SMILES notation for (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The canonical SMILES for (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is COc1cc2c(cc1C(C)C)[C@H](O)[C@H](Oc1cc3c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]31C)[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The InChIKey is ZQIWLIFQYJYGHM-OKDLLEDBSA-N. The full InChI is InChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1.
What are the key properties of (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol has a molecular weight of 598.91 g/mol, XLogP of 10.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is sourced from PubChem (CID 11563385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).