6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one

C29H46O5 — CID 20634703

IUPAC6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one
SMILESCC(C)C1CC(=O)OC(C(C)C2CC(=O)C3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)C1
InChIInChI=1S/C29H46O5/c1-15(2)17-10-24(34-26(33)11-17)16(3)22-14-23(31)27-20-7-6-18-12-19(30)13-25(32)29(18,5)21(20)8-9-28(22,27)4/h15-22,24-25,27,30,32H,6-14H2,1-5H3
InChIKeyXZQNTZJAVIZHAU-UHFFFAOYSA-N
MW474.68 g/mol
LogP4.77
Rot. Bonds3

About 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one

6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one (PubChem CID 20634703) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one.

Molecular Properties

Compound Name6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one
PubChem CID20634703
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one
SMILESCC(C)C1CC(=O)OC(C(C)C2CC(=O)C3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)C1
InChIInChI=1S/C29H46O5/c1-15(2)17-10-24(34-26(33)11-17)16(3)22-14-23(31)27-20-7-6-18-12-19(30)13-25(32)29(18,5)21(20)8-9-28(22,27)4/h15-22,24-25,27,30,32H,6-14H2,1-5H3
InChIKeyXZQNTZJAVIZHAU-UHFFFAOYSA-N
XLogP4.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one?
The IUPAC name of 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one (CID 20634703) is 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one.
What is the SMILES notation for 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one?
The canonical SMILES for 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one is CC(C)C1CC(=O)OC(C(C)C2CC(=O)C3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)C1.
What is the InChIKey of 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one?
The InChIKey is XZQNTZJAVIZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O5/c1-15(2)17-10-24(34-26(33)11-17)16(3)22-14-23(31)27-20-7-6-18-12-19(30)13-25(32)29(18,5)21(20)8-9-28(22,27)4/h15-22,24-25,27,30,32H,6-14H2,1-5H3.
What are the key properties of 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one?
6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one has a molecular weight of 474.68 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-propan-2-yloxan-2-one is sourced from PubChem (CID 20634703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).