[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate

C44H62O4 — CID 162908373

IUPAC[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)Oc1c(-c2cc3c(c(C(C)C)c2OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]32C)cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C44H62O4/c1-25(2)37-29-15-17-35-41(7,8)19-13-21-43(35,11)33(29)23-31(39(37)47-27(5)45)32-24-34-30(38(26(3)4)40(32)48-28(6)46)16-18-36-42(9,10)20-14-22-44(34,36)12/h23-26,35-36H,13-22H2,1-12H3/t35-,36-,43+,44+/m0/s1
InChIKeyUYSMQPXPZYWILX-RKLUENFDSA-N
MW654.98 g/mol
LogP11.51
Rot. Bonds5

About [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate

[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate (PubChem CID 162908373) has the molecular formula C44H62O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
PubChem CID162908373
Molecular FormulaC44H62O4
Molecular Weight654.98 g/mol
Exact Mass654.46
IUPAC Name[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)Oc1c(-c2cc3c(c(C(C)C)c2OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]32C)cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C44H62O4/c1-25(2)37-29-15-17-35-41(7,8)19-13-21-43(35,11)33(29)23-31(39(37)47-27(5)45)32-24-34-30(38(26(3)4)40(32)48-28(6)46)16-18-36-42(9,10)20-14-22-44(34,36)12/h23-26,35-36H,13-22H2,1-12H3/t35-,36-,43+,44+/m0/s1
InChIKeyUYSMQPXPZYWILX-RKLUENFDSA-N
XLogP11.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate with MolForge

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Related Compounds

(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950406
7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950405
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
CID 22295951
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
(2R,3R,4S,5R,6R)-2-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21147812
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 57399360
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate (CID 162908373) is [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate is CC(=O)Oc1c(-c2cc3c(c(C(C)C)c2OC(C)=O)CC[C@H]2C(C)(C)CCC[C@]32C)cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
The InChIKey is UYSMQPXPZYWILX-RKLUENFDSA-N. The full InChI is InChI=1S/C44H62O4/c1-25(2)37-29-15-17-35-41(7,8)19-13-21-43(35,11)33(29)23-31(39(37)47-27(5)45)32-24-34-30(38(26(3)4)40(32)48-28(6)46)16-18-36-42(9,10)20-14-22-44(34,36)12/h23-26,35-36H,13-22H2,1-12H3/t35-,36-,43+,44+/m0/s1.
What are the key properties of [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate?
[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate has a molecular weight of 654.98 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 162908373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).