methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate

C28H40O4 — CID 71677511

IUPACmethyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C28H40O4/c1-24-11-12-25(2,23(31)32-6)16-19(24)18-15-21(30)22-26(3)9-8-20(29)17(26)7-10-28(22,5)27(18,4)14-13-24/h15,17,19,22H,7-14,16H2,1-6H3/t17-,19-,22+,24+,25-,26-,27+,28+/m0/s1
InChIKeyGRRWZMZICRIUNI-HPZSRNQQSA-N
MW440.62 g/mol
LogP5.68
Rot. Bonds1

About methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate

methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate (PubChem CID 71677511) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
PubChem CID71677511
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Namemethyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C28H40O4/c1-24-11-12-25(2,23(31)32-6)16-19(24)18-15-21(30)22-26(3)9-8-20(29)17(26)7-10-28(22,5)27(18,4)14-13-24/h15,17,19,22H,7-14,16H2,1-6H3/t17-,19-,22+,24+,25-,26-,27+,28+/m0/s1
InChIKeyGRRWZMZICRIUNI-HPZSRNQQSA-N
XLogP5.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylate
CID 122188205
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 25180384
cyclopropyl (1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 56656357
methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
methyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,22,22-heptamethyl-13-oxo-18-thia-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),19-triene-8-carboxylate
CID 164620028

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate?
The IUPAC name of methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate (CID 71677511) is methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate?
The canonical SMILES for methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate?
The InChIKey is GRRWZMZICRIUNI-HPZSRNQQSA-N. The full InChI is InChI=1S/C28H40O4/c1-24-11-12-25(2,23(31)32-6)16-19(24)18-15-21(30)22-26(3)9-8-20(29)17(26)7-10-28(22,5)27(18,4)14-13-24/h15,17,19,22H,7-14,16H2,1-6H3/t17-,19-,22+,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate?
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate has a molecular weight of 440.62 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate is sourced from PubChem (CID 71677511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).