7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C29H39BrO5 — CID 118447780

IUPAC7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CBr)C3C1CCC2OC1CCCCO1
InChIInChI=1S/C29H39BrO5/c1-29-13-12-20-19-9-8-18(34-25-6-2-4-14-32-25)16-21(19)28(31)22(17-30)27(20)23(29)10-11-24(29)35-26-7-3-5-15-33-26/h8-9,16,20,22-27H,2-7,10-15,17H2,1H3
InChIKeyQJZSBQPYYWVCCK-UHFFFAOYSA-N
MW547.53 g/mol
LogP6.62
Rot. Bonds5

About 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 118447780) has the molecular formula C29H39BrO5 and a molecular weight of 547.53 g/mol. Its IUPAC name is 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID118447780
Molecular FormulaC29H39BrO5
Molecular Weight547.53 g/mol
Exact Mass546.20
IUPAC Name7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CBr)C3C1CCC2OC1CCCCO1
InChIInChI=1S/C29H39BrO5/c1-29-13-12-20-19-9-8-18(34-25-6-2-4-14-32-25)16-21(19)28(31)22(17-30)27(20)23(29)10-11-24(29)35-26-7-3-5-15-33-26/h8-9,16,20,22-27H,2-7,10-15,17H2,1H3
InChIKeyQJZSBQPYYWVCCK-UHFFFAOYSA-N
XLogP6.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 118447780) is 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is CC12CCC3c4ccc(OC5CCCCO5)cc4C(=O)C(CBr)C3C1CCC2OC1CCCCO1.
What is the InChIKey of 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is QJZSBQPYYWVCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrO5/c1-29-13-12-20-19-9-8-18(34-25-6-2-4-14-32-25)16-21(19)28(31)22(17-30)27(20)23(29)10-11-24(29)35-26-7-3-5-15-33-26/h8-9,16,20,22-27H,2-7,10-15,17H2,1H3.
What are the key properties of 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 547.53 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118447780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).