3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea

C33H42N2O2S — CID 25231806

IUPAC3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)NCCCC)cc3)C[C@@]21C
InChIInChI=1S/C33H42N2O2S/c1-5-7-19-34-31(38)35(4)24-11-8-22(9-12-24)28-21-32(3)29(16-18-33(32,37)17-6-2)27-14-10-23-20-25(36)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,37H,5,7,10,13-16,18-19,21H2,1-4H3,(H,34,38)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyYJMRIYPAMBEMGY-IUBAKRFESA-N
MW530.78 g/mol
LogP6.45
Rot. Bonds5

About 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea

3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea (PubChem CID 25231806) has the molecular formula C33H42N2O2S and a molecular weight of 530.78 g/mol. Its IUPAC name is 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea
PubChem CID25231806
Molecular FormulaC33H42N2O2S
Molecular Weight530.78 g/mol
Exact Mass530.30
IUPAC Name3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)NCCCC)cc3)C[C@@]21C
InChIInChI=1S/C33H42N2O2S/c1-5-7-19-34-31(38)35(4)24-11-8-22(9-12-24)28-21-32(3)29(16-18-33(32,37)17-6-2)27-14-10-23-20-25(36)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,37H,5,7,10,13-16,18-19,21H2,1-4H3,(H,34,38)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyYJMRIYPAMBEMGY-IUBAKRFESA-N
XLogP6.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea (CID 25231806) is 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=S)NCCCC)cc3)C[C@@]21C.
What is the InChIKey of 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea?
The InChIKey is YJMRIYPAMBEMGY-IUBAKRFESA-N. The full InChI is InChI=1S/C33H42N2O2S/c1-5-7-19-34-31(38)35(4)24-11-8-22(9-12-24)28-21-32(3)29(16-18-33(32,37)17-6-2)27-14-10-23-20-25(36)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,37H,5,7,10,13-16,18-19,21H2,1-4H3,(H,34,38)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea?
3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea has a molecular weight of 530.78 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylthiourea is sourced from PubChem (CID 25231806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).