(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one

C24H32N2O5S — CID 71734118

IUPAC(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)C)nc12
InChIInChI=1S/C24H32N2O5S/c1-10(2)25-20-26-16-13(32-20)8-21(4,5)15-19(29)24(30)23-14(22(15,16)9-31-24)7-6-12(18(23)28)11(3)17(23)27/h10,12,14-15,18-19,28-30H,3,6-9H2,1-2,4-5H3,(H,25,26)/t12-,14-,15+,18+,19-,22-,23-,24+/m0/s1
InChIKeyNALZBFIPAZTSFU-UAKJFIFLSA-N
MW460.60 g/mol
LogP2.01
Rot. Bonds2

About (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one

(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one (PubChem CID 71734118) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one.

Molecular Properties

Compound Name(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
PubChem CID71734118
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one
SMILESC=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)C)nc12
InChIInChI=1S/C24H32N2O5S/c1-10(2)25-20-26-16-13(32-20)8-21(4,5)15-19(29)24(30)23-14(22(15,16)9-31-24)7-6-12(18(23)28)11(3)17(23)27/h10,12,14-15,18-19,28-30H,3,6-9H2,1-2,4-5H3,(H,25,26)/t12-,14-,15+,18+,19-,22-,23-,24+/m0/s1
InChIKeyNALZBFIPAZTSFU-UAKJFIFLSA-N
XLogP2.01
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The IUPAC name of (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one (CID 71734118) is (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one.
What is the SMILES notation for (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The canonical SMILES for (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)Cc1sc(NC(C)C)nc12.
What is the InChIKey of (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
The InChIKey is NALZBFIPAZTSFU-UAKJFIFLSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-10(2)25-20-26-16-13(32-20)8-21(4,5)15-19(29)24(30)23-14(22(15,16)9-31-24)7-6-12(18(23)28)11(3)17(23)27/h10,12,14-15,18-19,28-30H,3,6-9H2,1-2,4-5H3,(H,25,26)/t12-,14-,15+,18+,19-,22-,23-,24+/m0/s1.
What are the key properties of (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one?
(1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one has a molecular weight of 460.60 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,11S,12R,15S,18S,21R)-10,11,21-trihydroxy-8,8-dimethyl-14-methylidene-4-(propan-2-ylamino)-20-oxa-5-thia-3-azahexacyclo[9.7.2.112,15.01,9.02,6.012,18]henicosa-2(6),3-dien-13-one is sourced from PubChem (CID 71734118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).