(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C34H47N3O4 — CID 166949134

IUPAC(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)O)CC(CC(C)CCN=[N+]=[N-])[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H47N3O4/c1-20(10-15-36-37-35)16-22-18-30(3,29(40)41)19-27-31(22,4)11-13-33(6)26-9-8-23-21(2)28(39)25(38)17-24(23)32(26,5)12-14-34(27,33)7/h8-9,17,20,22,27,39H,10-16,18-19H2,1-7H3,(H,40,41)/t20?,22?,27?,30-,31+,32+,33-,34+/m1/s1
InChIKeyACPVKMSMTGUWOX-DUXVAHDPSA-N
MW561.77 g/mol
LogP8.65
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 166949134) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID166949134
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Name(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)O)CC(CC(C)CCN=[N+]=[N-])[C@]3(C)CC[C@]12C
InChIInChI=1S/C34H47N3O4/c1-20(10-15-36-37-35)16-22-18-30(3,29(40)41)19-27-31(22,4)11-13-33(6)26-9-8-23-21(2)28(39)25(38)17-24(23)32(26,5)12-14-34(27,33)7/h8-9,17,20,22,27,39H,10-16,18-19H2,1-7H3,(H,40,41)/t20?,22?,27?,30-,31+,32+,33-,34+/m1/s1
InChIKeyACPVKMSMTGUWOX-DUXVAHDPSA-N
XLogP8.65
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
methyl (2S,4R,4aR,6aR,6aS,14aS,14bS)-4,10-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-3,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
CID 162820546
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
(2R,4aS,6aR,6aS,14aS,14bR)-N-(1,3-dihydroxypropan-2-yl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 129067122

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 166949134) is (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(C(=O)O)CC(CC(C)CCN=[N+]=[N-])[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The InChIKey is ACPVKMSMTGUWOX-DUXVAHDPSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-20(10-15-36-37-35)16-22-18-30(3,29(40)41)19-27-31(22,4)11-13-33(6)26-9-8-23-21(2)28(39)25(38)17-24(23)32(26,5)12-14-34(27,33)7/h8-9,17,20,22,27,39H,10-16,18-19H2,1-7H3,(H,40,41)/t20?,22?,27?,30-,31+,32+,33-,34+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
(2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 561.77 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS)-4-(4-azido-2-methylbutyl)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 166949134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).