(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C29H30N2O5S — CID 134286187

IUPAC(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESO=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@]1(O)[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C29H30N2O5S/c32-21-9-8-19-13-26-29(34)15-20-12-25(37(35,36)22-4-2-1-3-5-22)27(33)30-24(20)16-28(29,23(19)14-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,32,34H,6-7,10-11,13,15-17H2,(H,30,33)/t26-,28-,29-/m0/s1
InChIKeyRFKOWYOWBCVLNH-ZXRKZBAXSA-N
MW518.64 g/mol
LogP2.72
Rot. Bonds4

About (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 134286187) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID134286187
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESO=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@]1(O)[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2
InChIInChI=1S/C29H30N2O5S/c32-21-9-8-19-13-26-29(34)15-20-12-25(37(35,36)22-4-2-1-3-5-22)27(33)30-24(20)16-28(29,23(19)14-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,32,34H,6-7,10-11,13,15-17H2,(H,30,33)/t26-,28-,29-/m0/s1
InChIKeyRFKOWYOWBCVLNH-ZXRKZBAXSA-N
XLogP2.72
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one 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

(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134286188
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
N-[(1R,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]benzenesulfonamide
CID 118198039
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,14S,15S)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 127032209
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
CID 24840146

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 134286187) is (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is O=c1[nH]c2c(cc1S(=O)(=O)c1ccccc1)C[C@]1(O)[C@@H]3Cc4ccc(O)cc4[C@]1(CCN3CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is RFKOWYOWBCVLNH-ZXRKZBAXSA-N. The full InChI is InChI=1S/C29H30N2O5S/c32-21-9-8-19-13-26-29(34)15-20-12-25(37(35,36)22-4-2-1-3-5-22)27(33)30-24(20)16-28(29,23(19)14-21)10-11-31(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,32,34H,6-7,10-11,13,15-17H2,(H,30,33)/t26-,28-,29-/m0/s1.
What are the key properties of (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 518.64 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 134286187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).