[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate

C33H44O8 — CID 89275499

IUPAC[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@]3(C)C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C=O)[C@@]12C
InChIInChI=1S/C33H44O8/c1-17(16-34)12-20(36)13-18(2)21-14-24(39)33(9)25-22(37)15-31(7)29(4,5)23(38)10-11-30(31,6)26(25)27(40)28(32(21,33)8)41-19(3)35/h16-18,21,28H,10-15H2,1-9H3/t17?,18-,21-,28-,30-,31+,32+,33+/m1/s1
InChIKeyPAIGIMYLWPYHLZ-REUGZTTCSA-N
MW568.71 g/mol
LogP4.59
Rot. Bonds7

About [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate

[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 89275499) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID89275499
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@]3(C)C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C=O)[C@@]12C
InChIInChI=1S/C33H44O8/c1-17(16-34)12-20(36)13-18(2)21-14-24(39)33(9)25-22(37)15-31(7)29(4,5)23(38)10-11-30(31,6)26(25)27(40)28(32(21,33)8)41-19(3)35/h16-18,21,28H,10-15H2,1-9H3/t17?,18-,21-,28-,30-,31+,32+,33+/m1/s1
InChIKeyPAIGIMYLWPYHLZ-REUGZTTCSA-N
XLogP4.59
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 89275499) is [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@@]3(C)C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C=O)[C@@]12C.
What is the InChIKey of [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is PAIGIMYLWPYHLZ-REUGZTTCSA-N. The full InChI is InChI=1S/C33H44O8/c1-17(16-34)12-20(36)13-18(2)21-14-24(39)33(9)25-22(37)15-31(7)29(4,5)23(38)10-11-30(31,6)26(25)27(40)28(32(21,33)8)41-19(3)35/h16-18,21,28H,10-15H2,1-9H3/t17?,18-,21-,28-,30-,31+,32+,33+/m1/s1.
What are the key properties of [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate?
[(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 568.71 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10S,12S,13R,14R,17R)-4,4,5,10,13,14-hexamethyl-17-[(2R)-6-methyl-4,7-dioxoheptan-2-yl]-3,7,11,15-tetraoxo-1,2,6,12,16,17-hexahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 89275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).