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

C46H68O4 — CID 11498485

IUPAC(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESCCCCOCCO[C@H]1c2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1Oc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1
InChIKeyIVENDBLQCBPCGR-RQBKSZSXSA-N
MW685.05 g/mol
LogP12.17
Rot. Bonds11

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

(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (PubChem CID 11498485) has the molecular formula C46H68O4 and a molecular weight of 685.05 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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.

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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
PubChem CID11498485
Molecular FormulaC46H68O4
Molecular Weight685.05 g/mol
Exact Mass684.51
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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILESCCCCOCCO[C@H]1c2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1Oc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1
InChIKeyIVENDBLQCBPCGR-RQBKSZSXSA-N
XLogP12.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (CID 11498485) is (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol.
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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is CCCCOCCO[C@H]1c2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1Oc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C.
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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
The InChIKey is IVENDBLQCBPCGR-RQBKSZSXSA-N. The full InChI is InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol?
(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol has a molecular weight of 685.05 g/mol, XLogP of 12.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is sourced from PubChem (CID 11498485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).