N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide

C34H48N2O3 — CID 166848903

IUPACN-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide
SMILESC=CC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)/C=C(/C#N)COCC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H48N2O3/c1-9-27(38)36-34-14-12-29(2,3)18-23(34)28-24(37)16-26-31(6)17-22(19-35)20-39-21-30(4,5)25(31)10-11-32(26,7)33(28,8)13-15-34/h9,16-17,23,25,28H,1,10-15,18,20-21H2,2-8H3,(H,36,38)/b22-17-/t23?,25-,28?,31-,32+,33+,34-/m0/s1
InChIKeyHREQEOPXEVMQDL-ZLAMHCBPSA-N
MW532.77 g/mol
LogP6.71
Rot. Bonds2

About N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide

N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide (PubChem CID 166848903) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide
PubChem CID166848903
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC NameN-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide
SMILESC=CC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)/C=C(/C#N)COCC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H48N2O3/c1-9-27(38)36-34-14-12-29(2,3)18-23(34)28-24(37)16-26-31(6)17-22(19-35)20-39-21-30(4,5)25(31)10-11-32(26,7)33(28,8)13-15-34/h9,16-17,23,25,28H,1,10-15,18,20-21H2,2-8H3,(H,36,38)/b22-17-/t23?,25-,28?,31-,32+,33+,34-/m0/s1
InChIKeyHREQEOPXEVMQDL-ZLAMHCBPSA-N
XLogP6.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide with MolForge

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Related Compounds

N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-enamide
CID 156517280
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]cyclopropanecarboxamide
CID 156517277
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]prop-2-ynamide
CID 88577610
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]cyclopropanecarboxamide
CID 162698734
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 66772975
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605
N-[(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
CID 126733259
propan-2-yl N-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)carbamate
CID 77162487
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CID 134527075
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CID 154268809
(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 89143120
8a-(cyclopropylsulfanylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 123992639

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide?
The IUPAC name of N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide (CID 166848903) is N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide?
The canonical SMILES for N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide is C=CC(=O)N[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)/C=C(/C#N)COCC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide?
The InChIKey is HREQEOPXEVMQDL-ZLAMHCBPSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-9-27(38)36-34-14-12-29(2,3)18-23(34)28-24(37)16-26-31(6)17-22(19-35)20-39-21-30(4,5)25(31)10-11-32(26,7)33(28,8)13-15-34/h9,16-17,23,25,28H,1,10-15,18,20-21H2,2-8H3,(H,36,38)/b22-17-/t23?,25-,28?,31-,32+,33+,34-/m0/s1.
What are the key properties of N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide?
N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide has a molecular weight of 532.77 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,5S,15S,16Z,22R)-17-cyano-1,2,8,8,15,21,21-heptamethyl-12-oxo-19-oxapentacyclo[12.10.0.02,11.05,10.015,22]tetracosa-13,16-dien-5-yl]prop-2-enamide is sourced from PubChem (CID 166848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).