(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C30H38O2 — CID 70359028

IUPAC(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H38O2/c1-19(2)20-5-7-21(8-6-20)26-18-29(3)27(13-15-30(29)14-4-16-32-30)25-11-9-22-17-23(31)10-12-24(22)28(25)26/h5-8,17,19,25-27H,4,9-16,18H2,1-3H3/t25-,26+,27-,29-,30-/m0/s1
InChIKeyAXUCTDGMPHFDRX-ZHAKMVSLSA-N
MW430.63 g/mol
LogP7.26
Rot. Bonds2

About (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 70359028) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID70359028
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Name(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESCC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H38O2/c1-19(2)20-5-7-21(8-6-20)26-18-29(3)27(13-15-30(29)14-4-16-32-30)25-11-9-22-17-23(31)10-12-24(22)28(25)26/h5-8,17,19,25-27H,4,9-16,18H2,1-3H3/t25-,26+,27-,29-,30-/m0/s1
InChIKeyAXUCTDGMPHFDRX-ZHAKMVSLSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 70359028) is (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is CC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCO4)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is AXUCTDGMPHFDRX-ZHAKMVSLSA-N. The full InChI is InChI=1S/C30H38O2/c1-19(2)20-5-7-21(8-6-20)26-18-29(3)27(13-15-30(29)14-4-16-32-30)25-11-9-22-17-23(31)10-12-24(22)28(25)26/h5-8,17,19,25-27H,4,9-16,18H2,1-3H3/t25-,26+,27-,29-,30-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 430.63 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 70359028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).