(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C29H40O8 — CID 125037788

IUPAC(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@]12C
InChIInChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28-,29+/m1/s1
InChIKeyASPCIAWQVXVATP-LMVBKDJUSA-N
MW516.63 g/mol
LogP3.68
Rot. Bonds5

About (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 125037788) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID125037788
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@]12C
InChIInChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28-,29+/m1/s1
InChIKeyASPCIAWQVXVATP-LMVBKDJUSA-N
XLogP3.68
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4S,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CID 171935407
methyl (6R)-6-[(3S,5R,10S,12S,13R,14R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 171319908
butyl (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 54754513
methyl 4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11180064
(2R,6R)-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 124504841
6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid
CID 163064680
methyl (E)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
CID 156582653
6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CID 162955419
(4S)-4-[(3S,5R,7S,10S,12S,13R,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxypentanoic acid
CID 102397939
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
methyl (4R)-4-[(5R,10S,12R,13R,14R,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162984416
(E,4S,6R)-4-hydroxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 10601916

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 125037788) is (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is ASPCIAWQVXVATP-LMVBKDJUSA-N. The full InChI is InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28-,29+/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 516.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 125037788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).